[1-[6-(2H-azirin-2-yl)pyrimidin-4-yl]piperidin-4-yl]-[(3S)-3-(3,5-difluorophenyl)-1,2-oxazolidin-2-yl]methanone

C21H21F2N5O2 — CID 146430543

IUPAC[1-[6-(2H-azirin-2-yl)pyrimidin-4-yl]piperidin-4-yl]-[(3S)-3-(3,5-difluorophenyl)-1,2-oxazolidin-2-yl]methanone
SMILESO=C(C1CCN(c2cc(C3C=N3)ncn2)CC1)N1OCC[C@H]1c1cc(F)cc(F)c1
InChIInChI=1S/C21H21F2N5O2/c22-15-7-14(8-16(23)9-15)19-3-6-30-28(19)21(29)13-1-4-27(5-2-13)20-10-17(18-11-24-18)25-12-26-20/h7-13,18-19H,1-6H2/t18?,19-/m0/s1
InChIKeyYGRYWXDBIHMGOJ-GGYWPGCISA-N
MW413.43 g/mol
LogP3.00
Rot. Bonds4

About [1-[6-(2H-azirin-2-yl)pyrimidin-4-yl]piperidin-4-yl]-[(3S)-3-(3,5-difluorophenyl)-1,2-oxazolidin-2-yl]methanone

[1-[6-(2H-azirin-2-yl)pyrimidin-4-yl]piperidin-4-yl]-[(3S)-3-(3,5-difluorophenyl)-1,2-oxazolidin-2-yl]methanone (PubChem CID 146430543) has the molecular formula C21H21F2N5O2 and a molecular weight of 413.43 g/mol. Its IUPAC name is [1-[6-(2H-azirin-2-yl)pyrimidin-4-yl]piperidin-4-yl]-[(3S)-3-(3,5-difluorophenyl)-1,2-oxazolidin-2-yl]methanone.

Molecular Properties

Compound Name[1-[6-(2H-azirin-2-yl)pyrimidin-4-yl]piperidin-4-yl]-[(3S)-3-(3,5-difluorophenyl)-1,2-oxazolidin-2-yl]methanone
PubChem CID146430543
Molecular FormulaC21H21F2N5O2
Molecular Weight413.43 g/mol
Exact Mass413.17
IUPAC Name[1-[6-(2H-azirin-2-yl)pyrimidin-4-yl]piperidin-4-yl]-[(3S)-3-(3,5-difluorophenyl)-1,2-oxazolidin-2-yl]methanone
SMILESO=C(C1CCN(c2cc(C3C=N3)ncn2)CC1)N1OCC[C@H]1c1cc(F)cc(F)c1
InChIInChI=1S/C21H21F2N5O2/c22-15-7-14(8-16(23)9-15)19-3-6-30-28(19)21(29)13-1-4-27(5-2-13)20-10-17(18-11-24-18)25-12-26-20/h7-13,18-19H,1-6H2/t18?,19-/m0/s1
InChIKeyYGRYWXDBIHMGOJ-GGYWPGCISA-N
XLogP3.00
TPSA70.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-[6-(2H-azirin-2-yl)pyrimidin-4-yl]piperidin-4-yl]-[(3S)-3-(3,5-difluorophenyl)-1,2-oxazolidin-2-yl]methanone?
The IUPAC name of [1-[6-(2H-azirin-2-yl)pyrimidin-4-yl]piperidin-4-yl]-[(3S)-3-(3,5-difluorophenyl)-1,2-oxazolidin-2-yl]methanone (CID 146430543) is [1-[6-(2H-azirin-2-yl)pyrimidin-4-yl]piperidin-4-yl]-[(3S)-3-(3,5-difluorophenyl)-1,2-oxazolidin-2-yl]methanone.
What is the SMILES notation for [1-[6-(2H-azirin-2-yl)pyrimidin-4-yl]piperidin-4-yl]-[(3S)-3-(3,5-difluorophenyl)-1,2-oxazolidin-2-yl]methanone?
The canonical SMILES for [1-[6-(2H-azirin-2-yl)pyrimidin-4-yl]piperidin-4-yl]-[(3S)-3-(3,5-difluorophenyl)-1,2-oxazolidin-2-yl]methanone is O=C(C1CCN(c2cc(C3C=N3)ncn2)CC1)N1OCC[C@H]1c1cc(F)cc(F)c1.
What is the InChIKey of [1-[6-(2H-azirin-2-yl)pyrimidin-4-yl]piperidin-4-yl]-[(3S)-3-(3,5-difluorophenyl)-1,2-oxazolidin-2-yl]methanone?
The InChIKey is YGRYWXDBIHMGOJ-GGYWPGCISA-N. The full InChI is InChI=1S/C21H21F2N5O2/c22-15-7-14(8-16(23)9-15)19-3-6-30-28(19)21(29)13-1-4-27(5-2-13)20-10-17(18-11-24-18)25-12-26-20/h7-13,18-19H,1-6H2/t18?,19-/m0/s1.
What are the key properties of [1-[6-(2H-azirin-2-yl)pyrimidin-4-yl]piperidin-4-yl]-[(3S)-3-(3,5-difluorophenyl)-1,2-oxazolidin-2-yl]methanone?
[1-[6-(2H-azirin-2-yl)pyrimidin-4-yl]piperidin-4-yl]-[(3S)-3-(3,5-difluorophenyl)-1,2-oxazolidin-2-yl]methanone has a molecular weight of 413.43 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[6-(2H-azirin-2-yl)pyrimidin-4-yl]piperidin-4-yl]-[(3S)-3-(3,5-difluorophenyl)-1,2-oxazolidin-2-yl]methanone is sourced from PubChem (CID 146430543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).